Dimethyl 1,4-cyclohexanedicarboxylate
TL;DR: Dimethyl 1,4-cyclohexanedicarboxylate (CAS 3399-22-2) is a chemical compound with molecular formula C10H16O4 and molecular weight 200.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl cyclohexane-1,4-dicarboxylate
Also Known As: Dimethyl 1,4-cyclohexanedicarboxylate, Dimethyl cyclohexane-1,4-dicarboxylate, DIMETHYL TRANS-1,4-CYCLOHEXANEDICARBOXYLATE, cis-Dimethyl cyclohexane-1,4-dicarboxylate, DMCHDC
| Molecular Formula | C10H16O4 |
|---|---|
| Molecular Weight | 200.10 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 200.10486 |
| Heavy Atoms | 14 |
| Complexity | 192.0 |
| Melting Point | 14 °C (cis-isomer), 71 °C (trans-isomer) |
| Boiling Point | 265 °C (mixed isomer) |
| Density | Specific gravity: 1.102 at 35 °C |
| Solubility | In water, 12,000 mg/L at 25 °C |
| Vapor Pressure | 0.08 [mmHg] |
| Refractive Index | = 1.4580 at 20 °C |
Chemical Identifiers
| CAS Number | 3399-22-2 |
|---|---|
| SMILES | COC(=O)C1CCC(CC1)C(=O)OC |
| InChIKey | LNGAGQAGYITKCW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dimethyl 1,4-cyclohexanedicarboxylate (CAS 3399-22-2), with molecular formula C10H16O4 and molecular weight 200.10 g/mol. IUPAC: dimethyl cyclohexane-1,4-dicarboxylate.
Chemical Property Profile of Dimethyl 1,4-cyclohexanedicarboxylate
Property Insights of Dimethyl 1,4-cyclohexanedicarboxylate
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl 1,4-cyclohexanedicarboxylate. With a topological polar surface area (TPSA) of 52.6 Ų, Dimethyl 1,4-cyclohexanedicarboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Dimethyl 1,4-cyclohexanedicarboxylate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dimethyl 1,4-cyclohexanedicarboxylate?
The CAS number of Dimethyl 1,4-cyclohexanedicarboxylate is 3399-22-2.
What is the molecular formula of Dimethyl 1,4-cyclohexanedicarboxylate?
The molecular formula of Dimethyl 1,4-cyclohexanedicarboxylate is C10H16O4.
What is the molecular weight of Dimethyl 1,4-cyclohexanedicarboxylate?
The molecular weight of Dimethyl 1,4-cyclohexanedicarboxylate is 200.10 g/mol.
Where can I buy Dimethyl 1,4-cyclohexanedicarboxylate?
You can request a quote for Dimethyl 1,4-cyclohexanedicarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl 1,4-cyclohexanedicarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 1,4-cyclohexanedicarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.